Chemoinformaics analysis of Hosenkol C
Molecular Weight | 492.741 | nRot | 6 |
Heavy Atom Molecular Weight | 440.325 | nRig | 22 |
Exact Molecular Weight | 492.381 | nRing | 4 |
Solubility: LogS | -3.733 | nHRing | 0 |
Solubility: LogP | 3.357 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 88.7832 |
nHD | 5 | BPOL | 52.1668 |
QED | 0.353 |
Synth | 5.117 |
Natural Product Likeliness | 2.736 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.032 |
Pgp-sub | 0.001 |
HIA | 0.085 |
CACO-2 | -4.888 |
MDCK | 0.0000146 |
BBB | 0.083 |
PPB | 0.955904 |
VDSS | 0.913 |
FU | 0.018974 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.12 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.817 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.024 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.165 |
CYP3a4-inh | 0.25 |
CYP3a4-sub | 0.174 |
CL | 7.652 |
T12 | 0.155 |
hERG | 0.05 |
Ames | 0.032 |
ROA | 0.04 |
SkinSen | 0.197 |
Carcinogencity | 0.015 |
EI | 0.016 |
Respiratory | 0.859 |
NR-Aromatase | 0.792 |
Antiviral | Yes |
Prediction | 0.681108 |